id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-266543-ng9zr299	Klebe, Gerhard	Virtual ligand screening: strategies, perspectives and limitations	2006-06-20		.txt	text/plain	11098	527	41	In consequence, either the three-dimensional (3D) structure of the macromolecular target -as given by crystal structure analyses, NMR or sophisticated homology modelling -or, at the very least, a rigid reference ligand with a known bioactive conformation mapping out the putative receptor binding site must be available [5] . If one excludes purely retrospective studies, in which the potential of a method is demonstrated by its ability to enrich putatively active molecules from a sample of anticipated nonactive ones, 50 targets have been studied to date, and reports on the discovery of mostly micromolar binding ligands in a truly predictive fashion are available (Table 1) . With respect to VS, a unique and precise assignment of the protonation states of the ligand and protein functional groups in a pK a range between 3 and 11 is essential because, for example, for docking it is important whether such a group is considered as donor or acceptor of a hydrogen bond (Krämer and Klebe, unpublished).	./cache/cord-266543-ng9zr299.txt	./txt/cord-266543-ng9zr299.txt